6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one

C18H26N2O4 — CID 118738611

IUPAC6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(O)CN(C(=O)CC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)8-17(22)20-11-15(21)10-19(18(23)12-20)9-14-4-6-16(24-3)7-5-14/h4-7,13,15,21H,8-12H2,1-3H3
InChIKeyJICPCVFJIGKCCF-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.27
Rot. Bonds5

About 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one

6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one (PubChem CID 118738611) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one
PubChem CID118738611
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(O)CN(C(=O)CC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)8-17(22)20-11-15(21)10-19(18(23)12-20)9-14-4-6-16(24-3)7-5-14/h4-7,13,15,21H,8-12H2,1-3H3
InChIKeyJICPCVFJIGKCCF-UHFFFAOYSA-N
XLogP1.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one (CID 118738611) is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one is COc1ccc(CN2CC(O)CN(C(=O)CC(C)C)CC2=O)cc1.
What is the InChIKey of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one?
The InChIKey is JICPCVFJIGKCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)8-17(22)20-11-15(21)10-19(18(23)12-20)9-14-4-6-16(24-3)7-5-14/h4-7,13,15,21H,8-12H2,1-3H3.
What are the key properties of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one?
6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).